N-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]-1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide

C26H24F6N8O3S — CID 118640143

About N-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]-1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide

N-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]-1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide (PubChem CID 118640143) has the molecular formula C26H24F6N8O3S and a molecular weight of 642.59 g/mol. Its IUPAC name is N-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]-1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]-1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide
• PubChem CID: 118640143
• Molecular Formula: C26H24F6N8O3S
• Molecular Weight: 642.59 g/mol
• Exact Mass: 642.16
• IUPAC Name: N-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]-1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide
• SMILES: CC(F)(F)c1ccc(CNC(=O)c2cn(CC(F)CCc3nnc(NC(=O)Cc4cccc(OC(F)(F)F)c4)s3)nn2)nc1
• InChI: InChI=1S/C26H24F6N8O3S/c1-25(28,29)16-5-7-18(33-11-16)12-34-23(42)20-14-40(39-36-20)13-17(27)6-8-22-37-38-24(44-22)35-21(41)10-15-3-2-4-19(9-15)43-26(30,31)32/h2-5,7,9,11,14,17H,6,8,10,12-13H2,1H3,(H,34,42)(H,35,38,41)
• InChIKey: JSMWWRBLXIDWDX-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 136.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.59
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]-1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide?

The IUPAC name of N-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]-1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide (CID 118640143) is N-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]-1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide.

What is the SMILES notation for N-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]-1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide?

The canonical SMILES for N-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]-1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide is CC(F)(F)c1ccc(CNC(=O)c2cn(CC(F)CCc3nnc(NC(=O)Cc4cccc(OC(F)(F)F)c4)s3)nn2)nc1.

What is the InChIKey of N-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]-1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide?

The InChIKey is JSMWWRBLXIDWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F6N8O3S/c1-25(28,29)16-5-7-18(33-11-16)12-34-23(42)20-14-40(39-36-20)13-17(27)6-8-22-37-38-24(44-22)35-21(41)10-15-3-2-4-19(9-15)43-26(30,31)32/h2-5,7,9,11,14,17H,6,8,10,12-13H2,1H3,(H,34,42)(H,35,38,41).

What are the key properties of N-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]-1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide?

N-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]-1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide has a molecular weight of 642.59 g/mol, XLogP of 4.62, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]-1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide is sourced from PubChem (CID 118640143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).